4-(2,3-dihydroxypropoxy)octadecanoic acid

C21H42O5 — CID 54206692

IUPAC4-(2,3-dihydroxypropoxy)octadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCC(=O)O)OCC(O)CO
InChIInChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(15-16-21(24)25)26-18-19(23)17-22/h19-20,22-23H,2-18H2,1H3,(H,24,25)
InChIKeyPSZGEVJCRPWANM-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.68
Rot. Bonds20

About 4-(2,3-dihydroxypropoxy)octadecanoic acid

4-(2,3-dihydroxypropoxy)octadecanoic acid (PubChem CID 54206692) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropoxy)octadecanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropoxy)octadecanoic acid
PubChem CID54206692
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name4-(2,3-dihydroxypropoxy)octadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCC(=O)O)OCC(O)CO
InChIInChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(15-16-21(24)25)26-18-19(23)17-22/h19-20,22-23H,2-18H2,1H3,(H,24,25)
InChIKeyPSZGEVJCRPWANM-UHFFFAOYSA-N
XLogP4.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
CID 175182849
2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate
CID 175115050
3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
CID 88620635
2-[2-hydroxy-3-(1-hydroxydodecan-2-yloxy)propoxy]dodecan-1-ol
CID 10411951
4-methoxydodecanoic acid
CID 141170784
2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
CID 10415697
2-acetyloxy-3-(2,3-dihydroxypropoxy)butanedioic acid;octadecanoic acid
CID 175301239
decane-1,2-diol;decanoic acid
CID 174865520
decanoic acid;3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 154733684
(Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid
CID 87968680

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropoxy)octadecanoic acid?
The IUPAC name of 4-(2,3-dihydroxypropoxy)octadecanoic acid (CID 54206692) is 4-(2,3-dihydroxypropoxy)octadecanoic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropoxy)octadecanoic acid?
The canonical SMILES for 4-(2,3-dihydroxypropoxy)octadecanoic acid is CCCCCCCCCCCCCCC(CCC(=O)O)OCC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropoxy)octadecanoic acid?
The InChIKey is PSZGEVJCRPWANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(15-16-21(24)25)26-18-19(23)17-22/h19-20,22-23H,2-18H2,1H3,(H,24,25).
What are the key properties of 4-(2,3-dihydroxypropoxy)octadecanoic acid?
4-(2,3-dihydroxypropoxy)octadecanoic acid has a molecular weight of 374.56 g/mol, XLogP of 4.68, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropoxy)octadecanoic acid is sourced from PubChem (CID 54206692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).